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ASINEX-ZINC04133009

 MMsINC code: MMs00308883
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NCCCOC
InChI:   InChI=1/C22H31N3O3S/c1-15-10-17-12-18(21(26)24-20(17)11-16(15)2)13-25(14-19-6-4-9-28-19)22(29)23-7-5-8-27-3/h10-12,19H,4-9,13-14H2,1-3H3,(H,23,29)(H,24,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -5.57343  SlogP: 3.03094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736772  Sterimol/B1: 3.7391  Sterimol/B2: 4.66814  Sterimol/B3: 4.8142
  Sterimol/B4: 9.96126  Sterimol/L: 17.9782 
 
 Surface and Volume Properties
  Accessible surface: 728.417  Positive charged surface: 540.215  Negative charged surface: 188.202  Volume: 410.25
  Hydrophobic surface: 609.128  Hydrophilic surface: 119.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.